MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01574277

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂S

SMILES:

Clc1cc(NC(=O)CSC2=Nc3c(cccc3)C(=O)N2CCCC)ccc1

InChI:

InChI=1/C20H20ClN3O2S/c1-2-3-11-24-19(26)16-9-4-5-10-17(16)23-20(24)27-13-18(25)22-15-8-6-7-14(21)12-15/h4-10,12H,2-3,11,13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4958 kcal/mol

Physical Properties
Molecular Weight: 401.918 g/mol	logS: -6.90822	SlogP: 4.9553	Reactive groups: 0

Topological Properties
Globularity: 0.0283933	Sterimol/B1: 2.16566	Sterimol/B2: 2.53222	Sterimol/B3: 4.20927
Sterimol/B4: 11.8924	Sterimol/L: 18.0109

Surface and Volume Properties
Accessible surface: 679.862	Positive charged surface: 381.459	Negative charged surface: 298.403	Volume: 366.75
Hydrophobic surface: 554.35	Hydrophilic surface: 125.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.